Geometry & MOs

Info

ID:

83784

PubChem CID:

49861336

Reduced:

ClFN2O2C22H26 (1)

Stoich.:

ABC2D2E22F26 (1)

Weight, g/mol:

544.218338

ΔHf, kcal/mol:

-132.51

Dipole, Da:

2.49

IP(EA), eV:

 -8.38(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyrimidin-5-ylpiperidin-1-yl]methanone;dihydrochloride

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)C2=CC=C(C=C2)F)[C@@H]3CC4=C(C[C@H]3O)C=CC=C4N.Cl

DOS

IR

Vibrations